1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 217746
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-12-15-6-5-14(26-2)10-17(15)27-20(25)16(12)7-8-18(22)21-9-3-4-13(11-21)19(23)24/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,23,24)
• InChIKey: KPZCAKUZBNZQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273656
• PubChem CID: 16407742

理论计算性质

• Acid pKa: 3.9284148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18056746
• LogD (pH = 7.4): -1.4397604
• Log P: 1.7589567
• 摩尔折射率: 97.3618 cm^3
• 极化性: 37.685505 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds